CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187872 (2529812)

Formula C₂₀H₁₈FN₅OS

MW 395.46

InChIKey NWJRWDCKCSRHFK-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 3.80278

PSA 110.15

MR 110.569

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.11089

PM7_Total_Energy_ev -4567.51909

PM7_Electronic_Energy_ev -34139.29627

PM7_Dipole_Debye 3.91374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.981

PM7_LUMO_Energy_ev -1.409

PM7_COSMO_Area_square_ang 405.94

PM7_COSMO_Volue_cubic_ang 450.07

PM7_Electron_Affinity_ev 1.409

PM7_Ionization_Energy_ev 8.981

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -5.195

PM7_Electronigativity_ev 5.195

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 3.5641871368198625

OPENEYE_Name 2-fluoro-5-[4-[[(3~{S})-1-propanoylpyrrolidin-3-yl]amino]thieno[2,3-d]pyrimidin-6-yl]benzonitrile

SMILES C(#N)c1cc(ccc1F)c2cc3c(ncnc3s2)NC4CCN(C4)C(=O)CC

Canonical_SMILES CCC(=O)N1CC[C@@H](C1)Nc1ncnc2c1cc(s2)c1ccc(c(c1)C#N)F

InChI 1/C20H18FN5OS/c1-2-18(27)26-6-5-14(10-26)25-19-15-8-17(28-20(15)24-11-23-19)12-3-4-16(21)13(7-12)9-22/h3-4,7-8,11,14H,2,5-6,10H2,1H3,(H,23,24,25)/f/h25H

InChI_3D 1S/C20H18FN5OS/c1-2-18(27)26-6-5-14(10-26)25-19-15-8-17(28-20(15)24-11-23-19)12-3-4-16(21)13(7-12)9-22/h3-4,7-8,11,14H,2,5-6,10H2,1H3,(H,23,24,25)/t14-/m0/s1

AuxInfo 1/1/N:19,20,2,3,15,16,4,5,1,17,6,9,7,18,8,10,11,14,12,13,27,21,22,23,25,24,26,28/F:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNNNNOFSHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s1s4;s5;s2d4;s3d7;d5s9;d8;s8;;;s15;;s15s17;;s14s19;t1;d6s12;s6d13;s14s16s17;s12s18;d14;s10;s11s13;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s25;/rC:6.286,-1.2325,0;4.7832,1.3699,0;5.7884,1.3699,0;4.7834,-.3651,0;2.6938,-.3125,0;0,1.0058,0;5.7886,-.3651,0;1.736,-.0012,0;4.2858,.5024,0;6.2962,.5025,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;-.3459,-4.946,0;-1.6017,-2.6795,0;-1.6012,-3.6794,0;-.0596,-3.1821,0;-.6485,-2.372,0;1.6088,-5.369,0;.6314,-5.1575,0;6.7835,-2.1,0;;.868,1.5138,0;-.6515,-3.9938,0;.8675,-1.4978,0;-1.0178,-5.6867,0;7.2962,.5025,0;2.6938,1.3169,0;4.5326,1.8025,0;6.0371,1.8037,0;4.5327,-.7978,0;2.8483,-.788,0;-.4337,1.2545,0;-1.705,-2.1903,0;-2.0989,-2.7315,0;-2.0983,-3.6264,0;-1.7069,-4.1681,0;.3116,-3.5171,0;.3121,-2.8477,0;-.8513,-1.915,0;1.7146,-4.8803,0;1.5031,-5.8577,0;2.0975,-5.4747,0;.7372,-4.6688,0;.5257,-5.6462,0;1.3004,-1.748,0;

Duplicates CHEMBL5187872

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187872.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187872.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187872.sdf

Formula	C₂₀H₁₈FN₅OS
MW	395.46
InChIKey	NWJRWDCKCSRHFK-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	3.80278
PSA	110.15
MR	110.569
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.11089
PM7_Total_Energy_ev	-4567.51909
PM7_Electronic_Energy_ev	-34139.29627
PM7_Dipole_Debye	3.91374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.981
PM7_LUMO_Energy_ev	-1.409
PM7_COSMO_Area_square_ang	405.94
PM7_COSMO_Volue_cubic_ang	450.07
PM7_Electron_Affinity_ev	1.409
PM7_Ionization_Energy_ev	8.981
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-5.195
PM7_Electronigativity_ev	5.195
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	3.5641871368198625
OPENEYE_Name	2-fluoro-5-[4-[[(3~{S})-1-propanoylpyrrolidin-3-yl]amino]thieno[2,3-d]pyrimidin-6-yl]benzonitrile
SMILES	C(#N)c1cc(ccc1F)c2cc3c(ncnc3s2)NC4CCN(C4)C(=O)CC
Canonical_SMILES	CCC(=O)N1CC[C@@H](C1)Nc1ncnc2c1cc(s2)c1ccc(c(c1)C#N)F
InChI	1/C20H18FN5OS/c1-2-18(27)26-6-5-14(10-26)25-19-15-8-17(28-20(15)24-11-23-19)12-3-4-16(21)13(7-12)9-22/h3-4,7-8,11,14H,2,5-6,10H2,1H3,(H,23,24,25)/f/h25H
InChI_3D	1S/C20H18FN5OS/c1-2-18(27)26-6-5-14(10-26)25-19-15-8-17(28-20(15)24-11-23-19)12-3-4-16(21)13(7-12)9-22/h3-4,7-8,11,14H,2,5-6,10H2,1H3,(H,23,24,25)/t14-/m0/s1
AuxInfo	1/1/N:19,20,2,3,15,16,4,5,1,17,6,9,7,18,8,10,11,14,12,13,27,21,22,23,25,24,26,28/F:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNNNNOFSHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s1s4;s5;s2d4;s3d7;d5s9;d8;s8;;;s15;;s15s17;;s14s19;t1;d6s12;s6d13;s14s16s17;s12s18;d14;s10;s11s13;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s25;/rC:6.286,-1.2325,0;4.7832,1.3699,0;5.7884,1.3699,0;4.7834,-.3651,0;2.6938,-.3125,0;0,1.0058,0;5.7886,-.3651,0;1.736,-.0012,0;4.2858,.5024,0;6.2962,.5025,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;-.3459,-4.946,0;-1.6017,-2.6795,0;-1.6012,-3.6794,0;-.0596,-3.1821,0;-.6485,-2.372,0;1.6088,-5.369,0;.6314,-5.1575,0;6.7835,-2.1,0;;.868,1.5138,0;-.6515,-3.9938,0;.8675,-1.4978,0;-1.0178,-5.6867,0;7.2962,.5025,0;2.6938,1.3169,0;4.5326,1.8025,0;6.0371,1.8037,0;4.5327,-.7978,0;2.8483,-.788,0;-.4337,1.2545,0;-1.705,-2.1903,0;-2.0989,-2.7315,0;-2.0983,-3.6264,0;-1.7069,-4.1681,0;.3116,-3.5171,0;.3121,-2.8477,0;-.8513,-1.915,0;1.7146,-4.8803,0;1.5031,-5.8577,0;2.0975,-5.4747,0;.7372,-4.6688,0;.5257,-5.6462,0;1.3004,-1.748,0;
Duplicates	CHEMBL5187872
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187872.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187872.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187872.sdf